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CHEMBLOCK-ZINC04575356

 MMsINC code: MMs00557802
Type: Tautomer
Formula: C19H19FN2
SMILES:   Fc1ccc(cc1)\C=C\c1nc2c(n1CC(C)C)cccc2
InChI:   InChI=1/C19H19FN2/c1-14(2)13-22-18-6-4-3-5-17(18)21-19(22)12-9-15-7-10-16(20)11-8-15/h3-12,14H,13H2,1-2H3/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.373 g/mol  logS: -4.80342  SlogP: 5.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408432  Sterimol/B1: 2.39191  Sterimol/B2: 3.85221  Sterimol/B3: 4.21135
  Sterimol/B4: 7.51123  Sterimol/L: 16.2928 
 
 Surface and Volume Properties
  Accessible surface: 541.968  Positive charged surface: 301.742  Negative charged surface: 240.226  Volume: 301.125
  Hydrophobic surface: 487.36  Hydrophilic surface: 54.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00557801
CHEMBLOCK-ZINC04575356